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3,4-Dimethoxybenzonitrile

CAT: 0024-sc-232015Size: 25 gDry Ice: NoHazardous: No
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CAS Number
2024-83-1

Chemical Information

3,4-Dimethoxybenzonitrile

structure in first source

CAS Number2024-83-1
PubChem CID74842
IUPAC Name3,4-dimethoxybenzonitrile
Molecular FormulaC9H9NO2
Molecular Weight163.17
XLogP1.8
Topological Polar Surface Area42.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity184
SMILES
COC1=C(C=C(C=C1)C#N)OC
InChI
InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
InChIKey
OSEQIDSFSBWXRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dimethoxybenzonitrile
CAS: 2024-83-1
CID: 74842
Formula: C9H9NO2
MW: 163.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.17
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass163.063328530
Monoisotopic Mass163.063328530
Topological Polar Surface Area42.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FD64140-013,4-Dimethoxybenzonitrile
D340403 4-Dimethoxybenzonitrile 99%
PC1023435-013-Fluoro-4,5-dimethoxybenzonitrile
OR219602-Chloro-3,4-dimethoxybenzonitrile
OR10998504-hydroxy-3,5-dimethoxybenzonitrile
OR310574-Bromo-3,5-dimethoxybenzonitrile
OR1027730-013-Bromo-4,5-Dimethoxybenzonitrile
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